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Order Parameters and Areas in Fluid-Phase Oriented Lipid Membranes Using Wide Angle X-Ray Scattering
, 2008
"... We used wide angle x-ray scattering (WAXS) from stacks of oriented lipid bilayers to measure chain orientational order parameters and lipid areas in model membranes consisting of mixtures of 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC)/cholesterol and 1,2-dipalmitoyl-sn-glycero-3-phosphocholine ( ..."
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Cited by 19 (6 self)
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We used wide angle x-ray scattering (WAXS) from stacks of oriented lipid bilayers to measure chain orientational order parameters and lipid areas in model membranes consisting of mixtures of 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC)/cholesterol and 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC)/cholesterol in fluid phases. The addition of 40% cholesterol to either DOPC or DPPC changes the WAXS pattern due to an increase in acyl chain orientational order, which is one of the main properties distinguishing the cholesterol-rich liquid-ordered (Lo) phase from the liquid-disordered (Ld) phase. In contrast, powder x-ray data from multilamellar vesicles does not yield information about orientational order, and the scattering from the Lo and Ld phases looks similar. An analytical model to describe the relationship between the chain orientational distribution and WAXS data was used to obtain an average orientational order parameter, Sx-ray. When 40 % cholesterol is added to either DOPC or DPPC, S x-ray more than doubles, consistent with previous NMR order parameter measurements. By combining information about the average chain orientation with the chain-chain correlation spacing, we extended a commonly used method for calculating areas for gel-phase lipids to fluid-phase lipids and obtained agreement to within 5 % of literature values.
Präsident der Humboldt-Universität zu Berlin
"... doctor rerum naturalium (Dr. rer. nat.) im Fach Biologie eingereicht an der Mathematisch-Naturwissenschaftlichen Fakultät I der Humboldt-Universität zu Berlin von ..."
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doctor rerum naturalium (Dr. rer. nat.) im Fach Biologie eingereicht an der Mathematisch-Naturwissenschaftlichen Fakultät I der Humboldt-Universität zu Berlin von
Improved Coarse-Grained Modeling of Cholesterol-Containing Lipid
"... ABSTRACT: Cholesterol trafficking, which is an essential function in mammalian cells, is intimately connected to molecular-scale interactions through cholesterol modulation of membrane structure and dynamics and interaction with membrane receptors. Since these effects of cholesterol occur on micro- ..."
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ABSTRACT: Cholesterol trafficking, which is an essential function in mammalian cells, is intimately connected to molecular-scale interactions through cholesterol modulation of membrane structure and dynamics and interaction with membrane receptors. Since these effects of cholesterol occur on micro- to millisecond time scales, it is essential to develop accurate coarse-grained simulation models that can reach these time scales. Cholesterol has been shown experimentally to thicken the membrane and increase phospholipid tail order between 0 and 40 % cholesterol, above which these effects plateau or slightly decrease. Here, we showed that the published MARTINI coarse-grained force-field for phospholipid (POPC) and cholesterol fails to capture these effects. Using reference atomistic simulations, we systematically modified POPC and cholesterol bonded parameters in MARTINI to improve its performance. We showed that the corrections to pseudobond angles between glycerol and the lipid tails and around the oleoyl double bond particle (the “angle-corrected model”) slightly improves the agreement of MARTINI with experimentally measured thermal, elastic, and dynamic
Article Effect of Cholesterol on the Structure of a Five-Component Mitochondria-Like Phospholipid Membrane
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unknown title
, 2014
"... How cholesterol could be drawn to the cytoplasmic leaf of the plasma membrane by phosphatidylethanolamine ..."
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How cholesterol could be drawn to the cytoplasmic leaf of the plasma membrane by phosphatidylethanolamine
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, 2007
"... We have used grazing incidence wide-angle x-ray scattering (GIWAXS) on oriented lipid multilayers to measure chain order and to examine liquid-liquid coexistence in the system DOPC/DPPC/cholesterol, a model for the outer leaflet of the cell plasma membrane. Coexistence of liquid-disordered (Ld) and ..."
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We have used grazing incidence wide-angle x-ray scattering (GIWAXS) on oriented lipid multilayers to measure chain order and to examine liquid-liquid coexistence in the system DOPC/DPPC/cholesterol, a model for the outer leaflet of the cell plasma membrane. Coexistence of liquid-disordered (Ld) and liquid-ordered (Lo) domains is thought to be related to "rafts " in the cell membrane, cholesterol-rich lipid heterogeneities which provide platforms for protein sorting. Many of the methods used for measuring liquid-liquid coexistence in model membranes require a potentially perturbing probe, while x-ray scattering is probe-free. In unoriented (powder) x-ray data, scattering from the Ld and Lo phases looks very similar, whereas in GIWAXS patterns from oriented samples, these phases are easily distinguishable because of the differences in their chain orientational order. By using a simple analytical model to relate the GIWAXS data to the chain orientational distribution, we fit our data to obtain the average chain orientational order parameter, Smol. While this type of analysis has been well-used for liquid crystals, it is not commonly applied to model membrane systems. For DOPC/cholesterol and DPPC/cholesterol mixtures,
Program Title: Density Profile Tool
"... Molecular dynamics simulations have a prominent role in biophysics and drug discovery due to the atomistic information they provide on the structure, en-ergetics and dynamics of biomolecules. Specialized software packages are re-quired to analyze simulated trajectories, either interactively or via s ..."
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Molecular dynamics simulations have a prominent role in biophysics and drug discovery due to the atomistic information they provide on the structure, en-ergetics and dynamics of biomolecules. Specialized software packages are re-quired to analyze simulated trajectories, either interactively or via scripts, to derive quantities of interest and provide insight for further experiments. This paper presents the Density Profile Tool, a package that enhances the Visual Molecular Dynamics environment with the ability to interactively compute and visualize 1-D projections of various density functions of molecular mod-els. We describe how the plugin is used to perform computations both via a graphical interface and programmatically. Results are presented for realistic examples, all-atom bilayer models, showing how mass and electron densi-ties readily provide measurements such as membrane thickness, location of structural elements, and how they compare to X-ray diffraction experiments.
as Revealed by Free Energy Simulation
"... All in-text references underlined in blue are linked to publications on ResearchGate, letting you access and read them immediately. ..."
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All in-text references underlined in blue are linked to publications on ResearchGate, letting you access and read them immediately.
Abstract Interactions of Amyloid-Forming Peptides with Lipid Bilayer
, 2012
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